# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 22:44:09 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N=C2CCNCC2=CC1=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ZQJ  ZQJ  2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one  ligand  23  12  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZQJ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 ZQJ  C10  C  C1    0  -0.398  37.6518  -87.3771  -0.1072
 ZQJ  C01  C  CH3   0  -0.511  35.2810  -84.5225  -0.1412
 ZQJ  N02  N  NT    0  -0.330  36.0876  -85.6514   0.2888
 ZQJ  N03  N  N     0  -0.232  35.9727  -85.9943   1.5646
 ZQJ  C04  C  C     0   0.178  36.6584  -86.9902   2.0257
 ZQJ  C05  C  CH2   0  -0.504  36.4618  -87.3692   3.4670
 ZQJ  C06  C  CH2   0  -0.331  37.6202  -88.2252   3.9751
 ZQJ  N07  N  NH1   0  -0.572  37.9405  -89.3211   3.0794
 ZQJ  C08  C  CH2   0  -0.365  38.3914  -88.8399   1.7935
 ZQJ  C09  C  C     0   0.090  37.5547  -87.7345   1.1938
 ZQJ  C11  C  C     0   0.557  36.8892  -86.2800  -0.6411
 ZQJ  O12  O  O     0  -0.504  36.9170  -85.8954  -1.8063
 ZQJ  H1   H  H     0   0.274  38.3115  -87.9010  -0.7890
 ZQJ  H2   H  HCH3  0   0.261  34.7431  -84.1489   0.7231
 ZQJ  H3   H  HCH3  0   0.254  35.9090  -83.7308  -0.5461
 ZQJ  H4   H  HCH3  0   0.254  34.5674  -84.8250  -0.9061
 ZQJ  H5   H  HCH2  0   0.258  36.3376  -86.4724   4.0762
 ZQJ  H6   H  HCH2  0   0.257  35.5334  -87.9422   3.5588
 ZQJ  H7   H  HCH2  0   0.251  37.3795  -88.6221   4.9621
 ZQJ  H8   H  HCH2  0   0.235  38.5171  -87.6097   4.0925
 ZQJ  H9   H  HNH1  0   0.351  37.1277  -89.9147   2.9609
 ZQJ  H11  H  HCH2  0   0.269  38.4528  -89.6744   1.0933
 ZQJ  H12  H  HCH2  0   0.259  39.4116  -88.4553   1.9015

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 ZQJ  O12  C11  double  1.227  0.020  1.227
 ZQJ  C11  C10  single  1.439  0.020  1.439
 ZQJ  C11  N02  single  1.379  0.020  1.379
 ZQJ  C01  N02  single  1.453  0.020  1.453
 ZQJ  C10  C09  double  1.353  0.020  1.353
 ZQJ  N02  N03  single  1.326  0.020  1.326
 ZQJ  C09  C08  single  1.511  0.020  1.511
 ZQJ  C09  C04  single  1.432  0.020  1.432
 ZQJ  N03  C04  double  1.294  0.020  1.294
 ZQJ  C08  N07  single  1.445  0.020  1.445
 ZQJ  C04  C05  single  1.503  0.020  1.503
 ZQJ  N07  C06  single  1.451  0.020  1.451
 ZQJ  C05  C06  single  1.527  0.020  1.527
 ZQJ  C10  H1   single  0.930  0.020  1.080
 ZQJ  C01  H2   single  0.970  0.020  1.090
 ZQJ  C01  H3   single  0.970  0.020  1.090
 ZQJ  C01  H4   single  0.970  0.020  1.090
 ZQJ  C05  H5   single  0.970  0.020  1.090
 ZQJ  C05  H6   single  0.970  0.020  1.090
 ZQJ  C06  H7   single  0.970  0.020  1.090
 ZQJ  C06  H8   single  0.970  0.020  1.090
 ZQJ  N07  H9   single  0.890  0.020  1.040
 ZQJ  C08  H11  single  0.970  0.020  1.090
 ZQJ  C08  H12  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 ZQJ  H1   C10  C11  117.25  3.000
 ZQJ  H1   C10  C09  121.40  3.000
 ZQJ  C11  C10  C09  121.35  3.000
 ZQJ  H4   C01  H3   108.59  3.000
 ZQJ  H4   C01  H2   109.29  3.000
 ZQJ  H3   C01  H2   109.39  3.000
 ZQJ  H4   C01  N02  110.85  3.000
 ZQJ  H3   C01  N02  110.80  3.000
 ZQJ  H2   C01  N02  107.90  3.000
 ZQJ  C11  N02  N03  125.53  3.000
 ZQJ  N03  N02  C01  115.96  3.000
 ZQJ  C11  N02  C01  118.51  3.000
 ZQJ  C04  N03  N02  119.73  3.000
 ZQJ  C09  C04  C05  120.53  3.000
 ZQJ  C05  C04  N03  117.80  3.000
 ZQJ  C09  C04  N03  121.66  3.000
 ZQJ  H6   C05  H5   106.67  3.000
 ZQJ  H6   C05  C06  108.78  3.000
 ZQJ  H5   C05  C06  111.17  3.000
 ZQJ  H6   C05  C04  108.86  3.000
 ZQJ  H5   C05  C04  110.05  3.000
 ZQJ  C06  C05  C04  111.17  3.000
 ZQJ  H8   C06  H7   106.77  3.000
 ZQJ  H8   C06  N07  108.06  3.000
 ZQJ  H7   C06  N07  109.41  3.000
 ZQJ  H8   C06  C05  110.01  3.000
 ZQJ  H7   C06  C05  109.73  3.000
 ZQJ  N07  C06  C05  112.66  3.000
 ZQJ  H9   N07  C08  109.95  3.000
 ZQJ  H9   N07  C06  109.72  3.000
 ZQJ  C08  N07  C06  111.51  3.000
 ZQJ  H12  C08  H11  106.22  3.000
 ZQJ  H12  C08  C09  107.34  3.000
 ZQJ  H11  C08  C09  109.64  3.000
 ZQJ  H12  C08  N07  108.65  3.000
 ZQJ  H11  C08  N07  109.51  3.000
 ZQJ  C09  C08  N07  115.10  3.000
 ZQJ  C08  C09  C04  119.77  3.000
 ZQJ  C04  C09  C10  117.80  3.000
 ZQJ  C08  C09  C10  122.38  3.000
 ZQJ  O12  C11  N02  120.69  3.000
 ZQJ  N02  C11  C10  113.91  3.000
 ZQJ  O12  C11  C10  125.39  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 ZQJ  CONST_01  N03  N02  C11  C10     0.00   0.0  0
 ZQJ  CONST_02  C01  N02  C11  C10   180.00   0.0  0
 ZQJ  CONST_03  O12  C11  N02  N03   180.00   0.0  0
 ZQJ  CONST_04  O12  C11  N02  C01     0.00   0.0  0
 ZQJ  Var_01    C09  C04  N03  N02     0.50   0.0  0
 ZQJ  Var_02    C11  C10  C09  C04     0.43   0.0  0
 ZQJ  Var_03    N07  C08  C09  C10  -165.09  30.0  1
 ZQJ  Var_04    C06  C05  C04  N03  -161.73  30.0  1
 ZQJ  Var_05    N07  C06  C05  C04   -48.57  30.0  1
 ZQJ  Var_06    C08  N07  C06  C05    63.19  30.0  1
 ZQJ  Var_07    C09  C08  N07  C06   -45.99  30.0  1
 ZQJ  Var_08    H2   C01  N02  N03     1.88  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 ZQJ  plan-1  C10  0.020
 ZQJ  plan-1  C01  0.020
 ZQJ  plan-1  N02  0.020
 ZQJ  plan-1  N03  0.020
 ZQJ  plan-1  C04  0.020
 ZQJ  plan-1  C05  0.020
 ZQJ  plan-1  C08  0.020
 ZQJ  plan-1  C09  0.020
 ZQJ  plan-1  C11  0.020
 ZQJ  plan-1  O12  0.020
 ZQJ  plan-1  H1   0.020

